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3,5-Dimethyl-4-Isoxazolemethanol
CAS: 19788-36-4 | C6H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19788-36-4
Molecular Formula:
C6H9NO2
Molecular Weight:
127.14299999999999 g/mol
Names and Synonyms:
3,5-Dimethyl-4-Isoxazolemethanol
(Dimethyl-1,2-oxazol-4-yl)methanol
(3,5-Dimethyl-1,2-oxazol-4-yl)methanol
(3,5-Dimethylisoxazol-4-yl)methanol
NSC 151752
3,5-Dimethyl-4-isoxazolemethanol
4-Isoxazolemethanol, 3,5-dimethyl-
Identifiers:
SMILES:
Cc1noc(C)c1CO
InChI:
InChI=1S/C6H9NO2/c1-4-6(3-8)5(2)9-7-4/h8H,3H2,1-2H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| cas-canonical-smile | OCC=1C(=NOC1C)C None | Legacy Database |
| molecular_mass | 127.14 g/mol | Legacy Database |
| cas-inchi | InChI=1S/C6H9NO2/c1-4-6(3-8)5(2)9-7-4/h8H,3H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=JISPGFYJPXGNBY-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 73-74 °C None | Legacy Database |
| cas-name | 3,5-Dimethyl-4-isoxazolemethanol None | Legacy Database |
| LogP | 0.7837399999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 127.14299999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 127.063328528 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 46.260000000000005 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.89979999999999 | RDKit |
